VMD-L Mailing List
From: Maness, Peter (manessp_at_wustl.edu)
Date: Tue Jan 28 2025 - 13:58:40 CST
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Hello,
I am trying to parameterize a small organic molecule using the FFTK in VMD and having issues on the hessian calculation. I run the job and I get an error at the end that says, "The optimization did not converge but reached the maximum number of optimization cycles. As a subsequent Frequencies calculation has been requested ORCA will abort at this point of the run. Please restart the calculation with the lowest energy geometry and/or a larger maxiter for the geometry optimization.
I have tried tweaking the method several times with no success. Please let me know if anybody has an idea as to what I should to do get this job to run. Thank you in advance.
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